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MnNbZn(P2O7)2

Alexandria ALEX

Alex-ID: agm011016599 · Space group: P1 (#1)

Basic Information

Formula
MnNbZn(P2O7)2
Alex-ID
agm011016599
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
291.68
ų
Cell a
5.0536
Å
Cell b
7.0326
Å
Cell c
8.6705
Å
α angle
87.64
°
β angle
87.51
°
γ angle
71.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNbZn(P2O7)2
Mn
1.00 · 4.8%
Nb
1.00 · 4.8%
Zn
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-2.5898
eV/atom
Corrected total energy
-165.9579
eV
Raw total energy
-154.4450
eV

Electronic Structure

Indirect band gap
0.2931
eV
Direct band gap
0.3192
eV
DOS at Fermi level
2.1848
Total magnetisation
6.0008
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

Nb2(PO4)3 Mn2P2O7 Zn2P2O7 Mn(PO3)2 MnP4

Computed at

2024-05-10 09:59:55.167442

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011016599).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011016599
data_agm011016599
_cell_length_a     5.05356
_cell_length_b     7.03263
_cell_length_c     8.67053
_cell_angle_alpha  87.63583
_cell_angle_beta   87.50752
_cell_angle_gamma  71.41164
_cell_volume       291.67537
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mn1 Mn 0.76469 0.78595 0.01365 1.00000
  Nb1 Nb 0.19687 0.28934 0.48512 1.00000
  Zn1 Zn 0.18886 0.31450 0.88919 1.00000
  P1 P 0.36919 0.50513 0.17349 1.00000
  P2 P 0.23382 0.91644 0.77039 1.00000
  P3 P 0.77995 0.11738 0.27720 1.00000
  P4 P 0.61896 0.48925 0.69836 1.00000
  O1 O 0.03291 0.18587 0.31121 1.00000
  O2 O 0.17468 0.05233 0.62405 1.00000
  O3 O 0.14793 0.50256 0.05520 1.00000
  O4 O 0.24889 0.51355 0.34174 1.00000
  O5 O 0.36730 0.40609 0.68489 1.00000
  O6 O 0.59644 0.12426 0.42572 1.00000
  O7 O 0.59632 0.28320 0.15606 1.00000
  O8 O 0.49783 0.72588 0.72196 1.00000
  O9 O 0.35479 0.01839 0.89385 1.00000
  O10 O 0.50453 0.66247 0.13685 1.00000
  O11 O 0.78498 0.39934 0.84040 1.00000
  O12 O 0.79343 0.46604 0.54743 1.00000
  O13 O 0.86526 0.92338 0.19567 1.00000
  O14 O 0.99352 0.84658 0.82414 1.00000
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